3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

C19H17F3N2O3S — CID 3584933

IUPAC3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)O)n2)cc1
InChIInChI=1S/C19H17F3N2O3S/c1-2-8-27-13-5-3-12(4-6-13)16-10-15(19(20,21)22)14(11-23)18(24-16)28-9-7-17(25)26/h3-6,10H,2,7-9H2,1H3,(H,25,26)
InChIKeyBIEKTMXRMNPWKZ-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.99
Rot. Bonds8

About 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 3584933) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID3584933
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)O)n2)cc1
InChIInChI=1S/C19H17F3N2O3S/c1-2-8-27-13-5-3-12(4-6-13)16-10-15(19(20,21)22)14(11-23)18(24-16)28-9-7-17(25)26/h3-6,10H,2,7-9H2,1H3,(H,25,26)
InChIKeyBIEKTMXRMNPWKZ-UHFFFAOYSA-N
XLogP4.99
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 3584933) is 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)O)n2)cc1.
What is the InChIKey of 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is BIEKTMXRMNPWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-2-8-27-13-5-3-12(4-6-13)16-10-15(19(20,21)22)14(11-23)18(24-16)28-9-7-17(25)26/h3-6,10H,2,7-9H2,1H3,(H,25,26).
What are the key properties of 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 410.42 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 3584933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).